Search results for "Electrostatics"

Electrophoresis of colloidal dispersions in the low-salt regime

2007

We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems with different particle charges and sizes, including numerical simulation data with full electrostatics and hydrodynamics and experimental data for latex dispersions, on a single master curve. We observe two different volume fraction-dependent regimes for the electrophoretic mobility that can be explained in terms of the static properties of the ionic double layer.

Actual physical and chemical problems of ferroelectrics

1991

Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.

2015

Combined quantum mechanics/molecular mechanics (QM/MM) methods allow computations on chemical events in large molecular systems. Here, we have tested the suitability of the standard CHARMM27 forcefield Lennard-Jones van der Waals (vdW) parameters for the treatment of nucleic acid bases in QM/MM calculations at the B3LYP/6-311+G(d,p)-CHARMM27 level. Alternative parameters were also tested by comparing the QM/MM hydrogen bond lengths and interaction energies with full QM [B3LYP/6-311+G(d,p)] results. The optimization of vdW parameters for nucleic acid bases is challenging because of the likelihood of multiple hydrogen bonds between the nucleic acid base and a water molecule. Two sets of optim…

Neutral one-dimensional metal chains consisting of alternating anionic and cationic rhodium complexes.

2012

The metallophilic interactions were investigated within chains of oppositely charged rhodium carbonyl complexes. The cationic [Rh(CO)(2)(L)](+) (L = 2,2'-bipyridine and 1,10-phenanthroline) and anionic [RhCl(2)(CO)(2)](-) units were self-assembled into one dimensional rhodium chains supported by electrostatic interactions. The array of Rh centers in {[Rh(CO)(2)(2,2'-bpy)][RhCl(2)(CO)(2)]}(n) was found to be nearly linear with a Rh···Rh···Rh angle of 170.927(11)° and Rh···Rh distances of 3.3174(5) Å and 3.4116(5) Å. The crystal structure of {[Rh(CO)(2)(1,10-phen)][RhCl(2)(CO)(2)]} consisted of two sets of crystallographically independent chains with slightly different Rh···Rh···Rh angles (17…

Collision induced fragmentations of multiply charged sodium bis(2-ethylhexyl)-sulfosuccinate aggregates in gas phase: neutral loss versus charge sepa…

2016

Abstract Stability and fragmentation patterns of multicharged aggregates of sodium bis(2-ethylhexyl)-sulfosuccinate (NaAOT) in gas phase have been investigated by ion mobility mass spectrometry (IM-MS) and tandem mass spectrometry (MS-MS). Positively doubly charged NaAOT aggregates show at low collision energy a preference for the loss of NaAOT molecules, whereas fragmentation through charge separation process is favored at higher collision energy. By increasing the charge state of the aggregates, the fragmentation through charge separation tends to predominate especially at low aggregation number and only charge separation fragmentation is observed for positively quadruply charged species.…

Self-consistent continuum solvation (SCCS): the case of charged systems.

2013

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great challenge because of the large electrostatic interactions between the solute and the solvent. The SCCS model is tested over 106 monocharged species, both cations and anions, and we demonstrate its flexibility, notwithstanding its much reduced set of parameters, to describe charged species in solution. Remarkably low mean absolute errors are obtained with values of 2.27 and 5.54 kcal/mol for cations and anions, respectively. These results are co…

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment.

2018

We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to verify the ability of the hybrid particle-field method to provide a realistic description of polyelectrolytes. According to the hybrid approach, the intramolecular interactions are treated by a standard molecular Hamiltonian, and the nonelectrostatic intermolecular forces are described by density fields. Electrostatics is introduced as an additional external field obtained by a modified particle-mesh Ewald procedure, as recently proposed [Zhu et al. Phys. Chem. Chem. Phys.…

Electrostatic Interactions Between Colloidal Particles

2020

Cover Picture: Nanoscale Deposition of Single-Molecule Magnets onto SiO2 Patterns (Adv. Mater. 2/2007)

2007

The cover shows a schematic of scanning probe nanolithography based on the spatial confinement of an oxidation reaction within a water meniscus, and its application for fabricating ordered arrays of cationic Mn12 single-molecule magnets. Romero, Coronado, Garcia, and co-workers report on p. 291 that electrostatic interactions between the molecules and trapped charges within the nanodots drive the positioning of the molecules at the nanoscale.

Direct formation of Sub-Micron and Nanoparticles of a bioinspired coordination polymer based on Copper with Adenine

2017

We report on the use of different reaction conditions, e.g., temperature, time, and/or concentration of reactants, to gain control over the particle formation of a bioinspired coordination polymer based on copper(II) and adenine, allowing homogeneous particle production from microto submicro-, and up to nano-size. Additionally, studies on this reaction carried out in the presence of different surfactants gives rise to the control of the particle size due to the modulation of the electrostatic interactions. Stability of the water suspensions obtained within the time and pH has been evaluated. We have also studied that there is no significant effect of the size reduction in the magnetic prope…